ethyl 2-chlorosulfonyl-3-(difluoromethoxy)benzoate

C10H9ClF2O5S — CID 18434803

IUPACethyl 2-chlorosulfonyl-3-(difluoromethoxy)benzoate
SMILESCCOC(=O)c1cccc(OC(F)F)c1S(=O)(=O)Cl
InChIInChI=1S/C10H9ClF2O5S/c1-2-17-9(14)6-4-3-5-7(18-10(12)13)8(6)19(11,15)16/h3-5,10H,2H2,1H3
InChIKeyIYZJBAMIEPJDJZ-UHFFFAOYSA-N
MW314.69 g/mol
LogP2.39
Rot. Bonds5

About ethyl 2-chlorosulfonyl-3-(difluoromethoxy)benzoate

ethyl 2-chlorosulfonyl-3-(difluoromethoxy)benzoate (PubChem CID 18434803) has the molecular formula C10H9ClF2O5S and a molecular weight of 314.69 g/mol. Its IUPAC name is ethyl 2-chlorosulfonyl-3-(difluoromethoxy)benzoate.

Molecular Properties

Compound Nameethyl 2-chlorosulfonyl-3-(difluoromethoxy)benzoate
PubChem CID18434803
Molecular FormulaC10H9ClF2O5S
Molecular Weight314.69 g/mol
Exact Mass313.98
IUPAC Nameethyl 2-chlorosulfonyl-3-(difluoromethoxy)benzoate
SMILESCCOC(=O)c1cccc(OC(F)F)c1S(=O)(=O)Cl
InChIInChI=1S/C10H9ClF2O5S/c1-2-17-9(14)6-4-3-5-7(18-10(12)13)8(6)19(11,15)16/h3-5,10H,2H2,1H3
InChIKeyIYZJBAMIEPJDJZ-UHFFFAOYSA-N
XLogP2.39
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.69
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-chlorosulfonyl-3-methoxybenzoate
CID 18434753
ethyl 3-chloro-2-chlorosulfonylbenzoate
CID 18434594
ethyl 2-(3-chloro-2-oxopropyl)-3-(difluoromethoxy)benzoate
CID 134643009
ethyl 2-(difluoromethoxy)-6-propanoylbenzoate
CID 134643032
ethyl 3-(difluoromethoxy)-2-(3-ethoxy-3-oxopropyl)benzoate
CID 134641337
ethyl 4,5-dichloro-2-(difluoromethoxy)benzoate
CID 121228210
ethyl 3-chlorosulfonyl-4-(difluoromethoxy)benzoate
CID 43436785
ethyl 2,5-dichloro-4-(difluoromethoxy)benzoate
CID 121228202
ethyl 2-(difluoromethoxy)-3-fluorobenzoate
CID 170997086
ethyl 4-chloro-2-(difluoromethoxy)-5-fluorobenzoate
CID 171005077
ethyl 5-(2-chloropropanoyl)-2-(difluoromethoxy)benzoate
CID 134645004
ethyl 3-bromo-2-sulfamoylbenzoate
CID 18434647

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chlorosulfonyl-3-(difluoromethoxy)benzoate?
The IUPAC name of ethyl 2-chlorosulfonyl-3-(difluoromethoxy)benzoate (CID 18434803) is ethyl 2-chlorosulfonyl-3-(difluoromethoxy)benzoate.
What is the SMILES notation for ethyl 2-chlorosulfonyl-3-(difluoromethoxy)benzoate?
The canonical SMILES for ethyl 2-chlorosulfonyl-3-(difluoromethoxy)benzoate is CCOC(=O)c1cccc(OC(F)F)c1S(=O)(=O)Cl.
What is the InChIKey of ethyl 2-chlorosulfonyl-3-(difluoromethoxy)benzoate?
The InChIKey is IYZJBAMIEPJDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF2O5S/c1-2-17-9(14)6-4-3-5-7(18-10(12)13)8(6)19(11,15)16/h3-5,10H,2H2,1H3.
What are the key properties of ethyl 2-chlorosulfonyl-3-(difluoromethoxy)benzoate?
ethyl 2-chlorosulfonyl-3-(difluoromethoxy)benzoate has a molecular weight of 314.69 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chlorosulfonyl-3-(difluoromethoxy)benzoate is sourced from PubChem (CID 18434803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).